702
(1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid
Created: | 2010-01-29 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 57 |
Chiral Atom Count | 1 |
Bond Count | 59 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid |
Systematic Name (OpenEye OEToolkits) | (1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid |
Formula | C23 H25 O7 P S |
Molecular Weight | 476.479 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.352 | O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O)O |
Canonical SMILES | CACTVS | 3.352 | O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=O)O |
InChI | InChI | 1.03 | InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | ZMOCESLEEQXYRI-HSZRJFAPSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 49766486 |